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	hartrees
Energy at 0K	-192.245177
Energy at 298.15K	-192.250226
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3704	10.18
2	A'	3733	3621	409.20
3	A'	3094	3001	38.81
4	A'	2981	2891	75.45
5	A'	1629	1580	75.90
6	A'	1512	1467	3.52
7	A'	1479	1435	3.81
8	A'	1417	1374	36.14
9	A'	1113	1079	10.02
10	A'	1064	1032	103.80
11	A'	237	230	205.06
12	A'	153	148	11.71
13	A'	73	71	39.72
14	A"	3916	3798	83.78
15	A"	3022	2931	65.09
16	A"	1498	1454	2.45
17	A"	1174	1139	0.56
18	A"	657	637	112.14
19	A"	181	176	0.86
20	A"	83	81	9.44
21	A"	54	52	49.52

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.362	0.000
O2	-0.964	0.286	0.000
O3	1.944	0.716	0.000
C4	-1.322	-1.083	0.000
H5	2.204	1.237	0.765
H6	2.204	1.237	-0.765
H7	-2.410	-1.135	0.000
H8	-0.955	-1.607	-0.889
H9	-0.955	-1.607	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9665	1.9759	1.9585	2.4922	2.4922	2.8365	2.3617	2.3617
O2	0.9665		2.9390	1.4155	3.3949	3.3949	2.0272	2.0915	2.0915
O3	1.9759	2.9390		3.7289	0.9615	0.9615	4.7307	3.8196	3.8196
C4	1.9585	1.4155	3.7289		4.2901	4.2901	1.0889	1.0952	1.0952
H5	2.4922	3.3949	0.9615	4.2901		1.5305	5.2441	4.5611	4.2525
H6	2.4922	3.3949	0.9615	4.2901	1.5305		5.2441	4.2525	4.5611
H7	2.8365	2.0272	4.7307	1.0889	5.2441	5.2441		1.7694	1.7694
H8	2.3617	2.0915	3.8196	1.0952	4.5611	4.2525	1.7694		1.7774
H9	2.3617	2.0915	3.8196	1.0952	4.2525	4.5611	1.7694	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.164	H1	O3	H5	111.336
H1	O3	H6	111.336	O2	H1	O3	174.152
O2	C4	H7	107.370	O2	C4	H8	112.200
O2	C4	H9	112.200	H5	O3	H6	105.471
H7	C4	H8	108.221	H7	C4	H9	108.221
H8	C4	H9	108.479

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: B3LYP_cp_opt/6-311+G(3df,2pd)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.362
4	C	0.000
5	H	0.181
6	H	0.181
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.595	0.676	0.000	2.682
CHELPG
AIM
ESP

	x	y	z
x	1.230	-0.007	0.000
y	-0.007	1.245	0.000
z	0.000	0.000	1.386

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: B3LYP_cp_opt/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)